N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine

C34H27N3 — CID 70594576

IUPACN-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine
SMILESC1=C(c2ccc(NCc3ccccc3)c3ccccc23)CC(c2ccccc2)=NN=C1c1ccccc1
InChIInChI=1S/C34H27N3/c1-4-12-25(13-5-1)24-35-32-21-20-29(30-18-10-11-19-31(30)32)28-22-33(26-14-6-2-7-15-26)36-37-34(23-28)27-16-8-3-9-17-27/h1-22,35H,23-24H2
InChIKeyNYONDLXFUKOWRE-UHFFFAOYSA-N
MW477.61 g/mol
LogP8.13
Rot. Bonds6

About N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine

N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine (PubChem CID 70594576) has the molecular formula C34H27N3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine
PubChem CID70594576
Molecular FormulaC34H27N3
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC NameN-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine
SMILESC1=C(c2ccc(NCc3ccccc3)c3ccccc23)CC(c2ccccc2)=NN=C1c1ccccc1
InChIInChI=1S/C34H27N3/c1-4-12-25(13-5-1)24-35-32-21-20-29(30-18-10-11-19-31(30)32)28-22-33(26-14-6-2-7-15-26)36-37-34(23-28)27-16-8-3-9-17-27/h1-22,35H,23-24H2
InChIKeyNYONDLXFUKOWRE-UHFFFAOYSA-N
XLogP8.13
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine?
The IUPAC name of N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine (CID 70594576) is N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine.
What is the SMILES notation for N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine?
The canonical SMILES for N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine is C1=C(c2ccc(NCc3ccccc3)c3ccccc23)CC(c2ccccc2)=NN=C1c1ccccc1.
What is the InChIKey of N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine?
The InChIKey is NYONDLXFUKOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3/c1-4-12-25(13-5-1)24-35-32-21-20-29(30-18-10-11-19-31(30)32)28-22-33(26-14-6-2-7-15-26)36-37-34(23-28)27-16-8-3-9-17-27/h1-22,35H,23-24H2.
What are the key properties of N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine?
N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine has a molecular weight of 477.61 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,7-diphenyl-4H-diazepin-5-yl)naphthalen-1-amine is sourced from PubChem (CID 70594576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).